Quantum Chemistry Wiki
Who We Are This is the wiki of the IRS group from UCL which researches Quantum Chemistry. Our group consists of 6 people, with Georgia being a team leader. Our task is to gain a better understanding of the quantum chemistry and its application in the real world. 5 of us are just UCL undergraduate students on our first year. We have interest in general science and chose to have quantul chemistry as our topic for IRS. Our group consists of members from different backgrounds, but it just happens to be that all of us male, except for Georgia. And it is more interesting since the majority of undergraduate students on Natural Science course are female, weird. None-the-less we will be learning more about the world of quantum chemistry and presenting what we found through this wikia and other means, such as videos or posters. Georgia : I am the team leader and I am currently in the second year of my PhD, which is focused on the study of the photo-activated chromophores using Quantum Dynamics Simulations. I am from Greece but I live more than three years in UK. In my free time I love traveling, knitting and playing tennis. Tumen : The Natural Science student at his first year, who refers to himself as a third person. Plans to fly to space, if the conditions allow. Born in Russia with thick Buryatian blood flowing through him. First time in UK and really wants to do archery and athletics. Sitan : I am also a year one Natural Science student. I come from China and first year in London. I am keen on plants and basketball. And I want to nurture a garden. Hugo : I am a first year Natural Sciences student from Gloucestershire, UK studying chemistry, physics and maths - though I am interested in quantum mechanics especially. In my free time I enjoy debating and playing tennis and badminton. Theo: First year Natural science student from London but my family is from France. I study chemistry, physics and maths, I plan to specialise myself in astrophysics. In my free time I play video games, volleyball and do indoor climbing. Alex: First year Natural Sciences student, living in London. I am studying physics, maths and statistics. I am also interested in computer science and philosophy and would like to try and merge these interests in my academic work over time. In my free time I enjoy rowing, cooking and athletics. What We Do We study the interdisciplinary field of Quantum Chemistry, also known as Molecular Quantum Mechanics, that lies at the intersection of chemistry, physics, applied mathematics, and computer science. Computational Chemistry uses results of theoretical Chemistry incorporated into efficient computer programmes to calculate structure and properties of molecules. We aim to research some of the scientific applications such as Drug Design, Quantum Dots and Protein Folding Games. Keywords Quantum Modern media and cinematography likes to push around this word in order to progress their plot in sci-fi direction. However the word is actually used in order to describe something on atomic and subatomic level. William Hurley, a scientific serial entrepreneur, recently penned an article discussing the greater role that quantum computing will play compared with AI in driving innovation in the 21st century "space race": (https://techcrunch.com/2018/11/17/quantum-computing-not-ai-will-define-our-future/?guccounter=1) Interdisciplinary ''' Why do we have to bring in a ll these different subjects together to do Qu antum Chemistry? Why can't we just, in the manner of the ''Physicist ''in the xkcd comic, just model the system as a spherical cow (https://en.wikipedia.org/wiki/Spherical_cow) and add some correction terms here and there? Just what is the fuss all about here? '''Complexity In the 1980s, an intriguing new class of phenomena was discovered independently by biologists, geologists, sociologists, chemists, mathematicians (just to name a few disciplines)... a special class of complex behaviour that resisted the reductionist, "spherical cow" type of approach satirized above. In the seminal 1994 text Nonlinear Dynamics and Chaos, ''Strogatz' provides a compact visual description of the problem: As Figure 4 shows, there are two main dimensions of complexity: the number of variables in the system being investigated, and whether the behavior is ''linear ''or ''non-linear. Linearity '''means '''the whole IS the sum of its parts If you prove the system you're investigating is linear, then the problem is very straightforward. Just open up the 'standard' mathematics tool-kit - linear algebra, linear differential equations and analysis - and your problem is mostly solved. And with contemporary advances in computing power which are very good at exploiting this linear property, very good answers can be obtained in seconds! Non-linearity '''means '''the whole IS NOT the sum of its parts Now look carefully to the bottom-right of Figure 4 - look to what Strogatz' ominously calls "The Frontier"! In that region, everything discussed above will not work. In fact, pretty often the answers will be not even wrong (https://en.wikipedia.org/wiki/Not_even_wrong). So, physicists, ''when entering the Frontier, forget your spherical cows! What's the ultimate non-linear complex system? You're using it right now. It's called Life. Quantum Chemistry lies within this Frontier too. As a non-linear complex system, we have to bring in multiple layers of understanding: yes, abstract thinking (mathematics, logic, computing, physics), but functional and systems thinking (chemistry, biology, engineering and yes even parts of sociology - you won't be able to do much alone!) in order to make progress. In Quantum Chemistry, an interdisciplinary approach is crucial. So perhaps, if we play our cards right, not only may we open up great new possibilities in mathematics, computing, science, engineering, healthcare and technology, but perhaps, we can get just a tiny bit closer to an understanding of the Great Mystery itself! Photos Video Introduction to the quantum chemistry These videos are quite good for familiarizing with the world quantum chemistry. The URL for a full playlist is (https://www.youtube.com/watch?v=HC81oYe43DI&index=1&list=PLm8ZSArAXicL3jKr_0nHHs5TwfhdkMFhh) Videos were made by a content creator TMP Chem at youtube channel (https://www.youtube.com/channel/UC3dZQdfv67X49cZkoXWYSwQ) MOOCs (Massive open online course) and Interactive Tutorials on Quantum Chemistry These MOOCs and interactive notebooks provide a hands-on way to learn more about Quantum Chemistry. They're all free! ''The Quantum World by Alán Aspuru-Guzik, Professor of Chemistry at Harvard University, on the edX platform. (https://www.edx.org/course/quantum-world-harvardx-chem160x) References # Khatib, F. et al. (2011). Algorithm discovery by protein folding game players''.'' Proceedings of the National Academy of Sciences, 108(47) 18949-18953; doi: 10.1073/pnas.1115898108, (http://www.pnas.org/content/108/47/18949) # Tantillo, D. J. (2013). Walking in the woods with quantum chemistry–applications of quantum chemical calculations in natural products research. Natural product reports, 30(8), 1079-1086, (https://pubs.rsc.org/en/content/articlehtml/2013/np/c3np70028c) # Grotendorst, J. (2000). Modern methods and algorithms of quantum chemistry. John von Neumann Institute for Computing, (''https://juser.fz-juelich.de/record/44658/files/Band_3_Winterschule.pdf)'' # Goh, G. B., Hodas, N. O., & Vishnu, A. (2017). Deep learning for computational chemistry. Journal of computational chemistry, 38(16), 1291-1307, doi: https://doi.org/10.1002/jcc.24764 (https://onlinelibrary.wiley.com/doi/full/10.1002/jcc.24764) Latest activity Photos and videos are a great way to add visuals to your wiki. Add one below! key